calcium bis((2R,3S)-2,3,4-trihydroxybutanoate)

• ChemBase ID: 287314
• Molecular Formular: C8H14CaO10
• Molecular Mass: 310.26876
• Monoisotopic Mass: 310.02128763
• SMILES: O=C([O-])[C@H](O)[C@@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)CO.[Ca+2]
• Canonical SMILES: OC[C@@H]([C@H](C(=O)[O-])O)O.OC[C@@H]([C@H](C(=O)[O-])O)O.[Ca+2]
• InChI: InChI=1S/2C4H8O5.Ca/c2*5-1-2(6)3(7)4(8)9;/h2*2-3,5-7H,1H2,(H,8,9);/q;;+2/p-2/t2*2-,3+;/m00./s1
• InChIKey: ZJXGOFZGZFVRHK-BALCVSAKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((2R,3S)-2,3,4-trihydroxybutanoate)
• IUPAC Traditional name: calcium bis(L-threonate)
• Synonyms: Calcium (2R,3S)-2,3,4-trihydroxybutanoate

Database IDs

• CAS Number: 70753-61-6
• MDL Number: MFCD00077882
• PubChem SID: 180672845
• PubChem CID: 13388558

CALCULATED PROPERTIES

• Acid pKa: 3.4007287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2359514
• LogD (pH = 7.4): -5.551807
• Log P: -2.1490743
• Molar Refractivity: 37.1831 cm^3
• Polarizability: 10.67311 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%